(3R,4S)-4-cyclopropyl-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 410536
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H20N4O/c1-9-2-5-14-11(6-9)15(19-18-14)16(21)20-7-12(10-3-4-10)13(17)8-20/h2,5-6,10,12-13H,3-4,7-8,17H2,1H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: UWQFNAKZGWQKTE-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[(5-methyl-1H-indazol-3-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.430928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5868487
• LogD (pH = 7.4): -0.58172345
• Log P: 1.1493022
• Molar Refractivity: 81.8943 cm^3
• Polarizability: 32.21056 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.38
• LOG S: -1.6
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2